MassBank Record: FIO00361



 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00361
RECORD_TITLE: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB152_3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one_pos_50eV_CB000057.txt

CH$NAME: 3-(5-Acetyl-2-furyl)-5-methoxy-2-benzofuran-1(3H)-one CH$COMPOUND_CLASS: unknown CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06847 CH$SMILES: COc(c3)cc(c(c3)2)C(OC(=O)2)c(c1)oc(C(C)=O)c1 CH$IUPAC: InChI=1S/C15H12O5/c1-8(16)12-5-6-13(19-12)14-11-7-9(18-2)3-4-10(11)15(17)20-14/h3-7,14H,1-2H3 CH$LINK: CAS 166448-14-2 CH$LINK: CHEMSPIDER 23133148
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 135.044500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-b6bd514085909c2a9291 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 91.054100 837.000000 66 92.025700 1342.000000 105 95.049200 357.000000 28 102.046200 287.000000 23 103.054100 630.000000 49 104.061400 280.000000 22 105.045100 1309.000000 103 107.049400 1523.000000 120 113.039000 528.000000 41 114.046600 1830.000000 144 115.054400 2627.000000 206 116.062000 945.000000 74 117.069600 742.000000 58 119.049500 5200.000000 408 120.021100 652.000000 51 121.065100 430.000000 34 125.059900 308.000000 24 126.047000 470.000000 37 127.054600 1104.000000 87 128.062300 3838.000000 301 129.067500 514.000000 40 130.041400 534.000000 42 131.049600 3619.000000 284 132.057000 2081.000000 163 133.064300 488.000000 38 135.044500 12717.000000 999 136.047900 1058.000000 83 139.054500 259.000000 20 140.062200 333.000000 26 141.033800 1813.000000 142 142.041600 8444.000000 663 143.045600 852.000000 67 144.057100 1109.000000 87 145.064800 2117.000000 166 146.072000 662.000000 52 147.080700 1777.000000 140 148.052200 651.000000 51 155.060700 1743.000000 137 156.057400 4091.000000 321 157.064900 5473.000000 430 158.069800 694.000000 55 159.044200 819.000000 64 160.052200 1593.000000 125 161.058600 335.000000 26 163.039300 7008.000000 551 164.042700 548.000000 43 168.057300 349.000000 27 169.028800 990.000000 78 170.036400 6402.000000 503 171.040900 808.000000 63 173.060000 714.000000 56 174.067400 702.000000 55 175.075400 677.000000 53 176.047400 273.000000 21 183.044100 2134.000000 168 184.051600 1898.000000 149 185.059800 6448.000000 507 186.063600 756.000000 59 187.038500 280.000000 22 197.023600 217.000000 17 198.031100 862.000000 68 201.054800 985.000000 77 202.059800 187.000000 15 203.070100 268.000000 21 212.046700 245.000000 19 213.054500 693.000000 54 //